N-(2-methylphenyl)-2-phenyl-1-(26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaen-8-yl)ethanimine

C39H26N2S — CID 166096388

IUPACN-(2-methylphenyl)-2-phenyl-1-(26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaen-8-yl)ethanimine
SMILESCc1ccccc1/N=C(/Cc1ccccc1)n1c2ccccc2c2ccc3c4cccc5sc6cccc(c6c54)c3c21
InChIInChI=1S/C39H26N2S/c1-24-11-5-7-17-31(24)40-35(23-25-12-3-2-4-13-25)41-32-18-8-6-14-26(32)29-22-21-28-27-15-9-19-33-37(27)38-30(36(28)39(29)41)16-10-20-34(38)42-33/h2-22H,23H2,1H3/b40-35-
InChIKeySHMQOBFVLOFADZ-IHFXRMRWSA-N
MW554.72 g/mol
LogP11.04
Rot. Bonds3

About N-(2-methylphenyl)-2-phenyl-1-(26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaen-8-yl)ethanimine

N-(2-methylphenyl)-2-phenyl-1-(26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaen-8-yl)ethanimine (PubChem CID 166096388) has the molecular formula C39H26N2S and a molecular weight of 554.72 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-phenyl-1-(26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaen-8-yl)ethanimine.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-phenyl-1-(26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaen-8-yl)ethanimine
PubChem CID166096388
Molecular FormulaC39H26N2S
Molecular Weight554.72 g/mol
Exact Mass554.18
IUPAC NameN-(2-methylphenyl)-2-phenyl-1-(26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaen-8-yl)ethanimine
SMILESCc1ccccc1/N=C(/Cc1ccccc1)n1c2ccccc2c2ccc3c4cccc5sc6cccc(c6c54)c3c21
InChIInChI=1S/C39H26N2S/c1-24-11-5-7-17-31(24)40-35(23-25-12-3-2-4-13-25)41-32-18-8-6-14-26(32)29-22-21-28-27-15-9-19-33-37(27)38-30(36(28)39(29)41)16-10-20-34(38)42-33/h2-22H,23H2,1H3/b40-35-
InChIKeySHMQOBFVLOFADZ-IHFXRMRWSA-N
XLogP11.04
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.72
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-(2-methylphenyl)-2-phenyl-1-(26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaen-8-yl)ethanimine with MolForge

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Related Compounds

N'-(2-benzylphenyl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide
CID 142290000
8-(3-phenylquinoxalin-2-yl)-26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaene
CID 166096428
12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193517
1-methyldibenzothiophene
CID 23839
12-propan-2-yl-[1]benzothiolo[3,2-a]carbazole
CID 139441699
24-(3-triphenylen-2-ylphenyl)-32-thia-20-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.021,26.027,31]dotriaconta-1(31),2(7),3,5,8(13),9,11,14,16,18,21(26),22,24,27,29-pentadecaene
CID 139574836
12'-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 169060832
30-(4-phenylphenyl)-39-thia-20,30-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24,26,28,31,34(38),35-octadecaene
CID 139575350
1-[1-(2-benzylphenyl)-2-methylcarbazol-9-yl]ethanimine
CID 142381934
(1-methylcarbazol-9-yl)-phenylmethanone
CID 71277217
1-dibenzothiophen-1-yl-9-phenylcarbazole
CID 137466628
23-[4-(2-methylphenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 144645406

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-phenyl-1-(26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaen-8-yl)ethanimine?
The IUPAC name of N-(2-methylphenyl)-2-phenyl-1-(26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaen-8-yl)ethanimine (CID 166096388) is N-(2-methylphenyl)-2-phenyl-1-(26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaen-8-yl)ethanimine.
What is the SMILES notation for N-(2-methylphenyl)-2-phenyl-1-(26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaen-8-yl)ethanimine?
The canonical SMILES for N-(2-methylphenyl)-2-phenyl-1-(26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaen-8-yl)ethanimine is Cc1ccccc1/N=C(/Cc1ccccc1)n1c2ccccc2c2ccc3c4cccc5sc6cccc(c6c54)c3c21.
What is the InChIKey of N-(2-methylphenyl)-2-phenyl-1-(26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaen-8-yl)ethanimine?
The InChIKey is SHMQOBFVLOFADZ-IHFXRMRWSA-N. The full InChI is InChI=1S/C39H26N2S/c1-24-11-5-7-17-31(24)40-35(23-25-12-3-2-4-13-25)41-32-18-8-6-14-26(32)29-22-21-28-27-15-9-19-33-37(27)38-30(36(28)39(29)41)16-10-20-34(38)42-33/h2-22H,23H2,1H3/b40-35-.
What are the key properties of N-(2-methylphenyl)-2-phenyl-1-(26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaen-8-yl)ethanimine?
N-(2-methylphenyl)-2-phenyl-1-(26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaen-8-yl)ethanimine has a molecular weight of 554.72 g/mol, XLogP of 11.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-phenyl-1-(26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaen-8-yl)ethanimine is sourced from PubChem (CID 166096388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).